First principles simulations of the magnetic and structural properties of Iron
Departamento de Física, Universidad de Oviedo, 33007 Oviedo, Spain
2 Department of Physics, Lancaster University, Lancaster, LA1 4YB, U.K.
Corresponding author: a email@example.com
Revised: 14 June 2004
Published online: 31 August 2004
We have implemented non-collinear GGA and a generalized Bloch's theorem to simulate unconmensurate spiral arrangements of spins in a Density Functional Theory code based on localized wave functions. We have subsequently performed a thorough study of the different states of bulk Iron. We determine the minimal basis set required to obtain reliable orderings of ground and excited states. We find that the most stable fcc phase is a spiral with an equilibrium lattice constant 3.56 Å.
PACS: 71.15.Ap – Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.) / 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections / 75.50.Bb – Fe and its alloys
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2004